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@ARTICLE{Michalowsky:862547,
      author       = {Michalowsky, Julian and Zeman, Johannes and Holm, Christian
                      and Smiatek, Jens},
      title        = {{A} polarizable {MARTINI} model for monovalent ions in
                      aqueous solution},
      journal      = {The journal of chemical physics},
      volume       = {149},
      number       = {16},
      issn         = {1089-7690},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {FZJ-2019-02841},
      pages        = {163319},
      year         = {2018},
      abstract     = {We present a new polarizable coarse-grained martini force
                      field for monovalent ions, called refIon, which is developed
                      mainly for the accurate reproduction of electrostatic
                      properties in aqueous electrolyte solutions. The ion model
                      relies on full long-range Coulomb interactions and
                      introduces satellite charges around the central interaction
                      site in order to model molecular polarization effects. All
                      force field parameters are matched to reproduce the mass
                      density and the static dielectric permittivity of aqueous
                      NaCl solutions, such that experimental values are
                      well-reproduced up to moderate salt concentrations of
                      2 mol/l. In addition, an improved agreement with
                      experimentally measured ionic conductivities is observed.
                      Our model is validated with regard to analytic solutions for
                      the ion distribution around highly charged rod-like
                      polyelectrolytes in combination with atomistic simulations
                      and experimental results concerning structural properties of
                      lipid bilayers in the presence of distinct salt
                      concentrations. Further results regarding the coordination
                      numbers of counterions around dilute poly(styrene sulfonate)
                      and poly(diallyldimethylammonium) polyelectrolyte chains
                      also highlight the applicability of our approach. The
                      introduction of our force field allows us to eliminate
                      heuristic scaling factors, as reported for previous martini
                      ion models in terms of effective salt concentrations, and in
                      consequence provides a better agreement between simulation
                      and experimental results. The presented approach is
                      specifically useful for recent martini attempts that focus
                      on highly charged systems—such as models of DNA,
                      polyelectrolytes or polyelectrolyte complexes—where
                      precise studies of electrostatic effects and charge
                      transport processes are essential.},
      cin          = {IEK-12},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IEK-12-20141217},
      pnm          = {131 - Electrochemical Storage (POF3-131)},
      pid          = {G:(DE-HGF)POF3-131},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:30384758},
      UT           = {WOS:000449103200021},
      doi          = {10.1063/1.5028354},
      url          = {https://juser.fz-juelich.de/record/862547},
}